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Applications of SCC-DFTB method in important chemical systems PowerPoint PPT Presentation
Applications of SCC-DFTB method in important chemical systems - Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...
Accurate: bridging low-accuracy MM fields with high-level ab initio QM methods ... 2. Recover ab initio free energetics from SCC-DFTB simulations. BH(aq, DFT) B ...
| PowerPoint PPT presentation | free to download
SCCDFTB as a bridge between MM and high-level QM. PowerPoint PPT Presentation
SCCDFTB as a bridge between MM and high-level QM. - gauche: DE = 60 = 0.45. cis: DE =0 = 3.80 (relative to trans, = 180) MP2: ... gauche: DE = 60 = 0.62. cis: DE =0 = 5.51. End of part 1. Molecular mechanics ...
gauche: DE = 60 = 0.45. cis: DE =0 = 3.80 (relative to trans, = 180) MP2: ... gauche: DE = 60 = 0.62. cis: DE =0 = 5.51. End of part 1. Molecular mechanics ...
| PowerPoint PPT presentation | free to download


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